The Journal of Chemical Physics
Articles in this Issue
Irreversible phase transition and functional property recovery of pressurized Eu2O3
The pressure-induced phase transition of cubic Eu2O3 was systematically investigated using in situ Raman and photoluminescence spectroscopy up to 25.7 GPa. Our results demonstrate that the cubic-to-he...
Critical exponents of fluid–fluid interfacial tensions near a critical endpoint in a nonwetting gap
Fluid three-phase equilibria, with phases α, β, γ, are studied close to a tricritical point, analytically and numerically, in a mean-field density-functional theory with two densities. Employing Griff...
Path integral Monte Carlo in the angular momentum basis for a chain of planar rotors
We introduce a path integral Monte Carlo approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation...
ViSCa: A computational toolbox for vibrational spectral calculations—Application to sum frequency generation spectroscopy of proteins
Accurate spectral calculations are essential for interpreting the complex vibrational spectra of proteins, but high-level quantum chemical methods are computationally prohibitive for large proteins. T...
Entropy of self-avoiding branching polymers: Mean-field theory and Monte Carlo simulations
We study the statistics of branching polymers with excluded-volume interactions, by modeling them as single self-avoiding trees on a generic regular periodic lattice with coordination number q. Each l...
Alpha-relaxation by scattering and medium-range atomic correlation in simple liquids
The relaxation dynamics of liquid and glass can be studied by inelastic x-ray or neutron scattering through the intermediate scattering function F(Q, t), where Q is the momentum transfer of scattering...
Controlling effective Hamiltonians: Broadband pulsed dynamic nuclear polarization by constrained random walk and non-linear optimization
We present constrained random walk (cRW) and figure of merit (FOM) based non-linear optimization procedures for systematic design and fundamental understanding of magnetic resonance experiments, addre...
Supramolecular self-assemblies of hexahydroxybenzene on Au(111)
Supramolecular self-assemblies with varied basic building blocks can be designed to host tailored topological symmetries and exotic properties. The first step toward functional supramolecules is to re...
Transcorrelated methods for multireference problems
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimization procedure is vital, and we prop...
Variational quantum simulation of time-local quantum master equations via quantum jump
Strong coupling and environmental memory render many open quantum systems intractable to classical computation. To overcome this barrier, we present a variational quantum algorithm capable of solving...
NMR shielding constants and rederivation of accurate magnetic dipole moments of 77Se, 123Te, and 125Te nuclei
Ab initio calculations of NMR shielding constants have enabled the re-evaluation of nuclear magnetic dipole moments from the NMR experiment, offering a significant improvement over outdated diamagneti...
Carbon-rich foam formation in the early stages of detonation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
The detonation of carbon-rich high explosives yields small molecules and an excess of carbon, which forms carbon nanoparticles in post-detonation recovery experiments. The formation mechanism of these...
Marcus cross relation in the space of H-atom abstraction reactions boosted through off-diagonal thermodynamics
Proton-coupled electron transfer (PCET) and hydrogen-atom transfer (HAT) reactions, collectively called H-atom abstraction (HAA) reactions, play critical roles in biological processes and modern organ...
Molecular dynamics simulation on glass formation, microstructural evolution, and transport properties of Cu54Hf46 alloy during rapid solidification
The rapid solidification process of the Cu54Hf46 alloy has been simulated by molecular dynamics simulations using tight-binding potential. In detail, we consider the potential energy, partial pair dis...
Quantum hierarchical Fokker–Planck equations with U(1) gauge fields: Application to the Aharonov–Bohm ring
We investigate a three-dimensional subsystem under a time-dependent U(1) gauge field coupled to rotationally invariant environments. To capture the dynamic behavior of the subsystem under thermal exci...
Double-half-H2: A two-electron model system for benchmarking quantum chemical methods across multiple bond types and molecular conformations
We introduce the double-half-H2 model system comprising two electrons and four possibly fused Z = ½ nuclei to evaluate electronic structure methods across covalent, ionic, and multi-center bonding reg...
Structure and dynamics of water-in-salt LiTFSI electrolytes from first-principles molecular dynamics simulations
High concentration water-in-salt electrolyte (WiSE) systems can expand the electrochemical stability window of water, thereby enabling the application of water-based electrolytes in Li-ion batteries....
Polarization and basis set superposition error in interaction energies in the fragment molecular orbital method
By separating polarization contributions from interaction energies, a clear picture of binding is obtained for the fragment molecular orbital method (FMO). A scheme for incorporating basis set superpo...
Assignment of collision-induced four-level double-resonance transitions in the 3ν3 ← ν3 spectral region of methane
Optical–optical double-resonance (OODR) spectroscopy using a narrow-linewidth pump and a frequency comb probe has previously been used to measure and assign sub-Doppler transitions in the 3ν3 ← ν3 spe...
Tuning axial ligand coordination for enhanced activity and selectivity in metal–nitrogen–carbon single-atom catalysts for the oxygen reduction reaction
Axial ligand coordination plays a critical role in modulating the catalytic activity and selectivity of metal–nitrogen–carbon (M–N–C) single-atom catalysts (SACs) for the oxygen reduction reaction (OR...
Volatile threshold switching and neural dynamics emulation in a chitosan–ZnO memristor for neuromorphic computing
Neuromorphic computing demands energy-efficient and biologically plausible devices to emulate neural dynamics and sensory processing. This study explores the development and application of a chitosan-...
Simultaneous sampling of multiple transition channels using adaptive paths of collective variables
We present a molecular simulation method to simultaneously find multiple transition pathways and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [G. Díaz Leines and B...
Erratum: “From all-atom to rigid monomer treatment of molecular clusters” [J. Chem. Phys. 162, 214101 (2025)]
GPU acceleration for simulations of large-scale identical particles based on path integral molecular dynamics
In this work, we achieved significant GPU acceleration based on quadratic scaling path integral molecular dynamics (PIMD) [Feldman and Hirshberg, J. Chem. Phys. 159, 154107 (2023)] and developed an op...
Critical surface phase behavior governs hydrophobic attraction between extended solutes
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between h...